N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide

C27H31N3O5 — CID 4577854

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
SMILESCc1ccccc1NC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)CC(C)C
InChIInChI=1S/C27H31N3O5/c1-19(2)14-30(27(32)28-23-9-5-4-7-20(23)3)17-26(31)29(16-22-8-6-12-33-22)15-21-10-11-24-25(13-21)35-18-34-24/h4-13,19H,14-18H2,1-3H3,(H,28,32)
InChIKeyQMTKRECOFADRNI-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.04
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide (PubChem CID 4577854) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
PubChem CID4577854
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
SMILESCc1ccccc1NC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)CC(C)C
InChIInChI=1S/C27H31N3O5/c1-19(2)14-30(27(32)28-23-9-5-4-7-20(23)3)17-26(31)29(16-22-8-6-12-33-22)15-21-10-11-24-25(13-21)35-18-34-24/h4-13,19H,14-18H2,1-3H3,(H,28,32)
InChIKeyQMTKRECOFADRNI-UHFFFAOYSA-N
XLogP5.04
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4252670
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 5094911
2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4171568
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]acetamide
CID 4205237
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 4068535
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide
CID 42773400
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 5189771
1-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-(furan-2-ylmethyl)urea
CID 42724338
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3465947
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-2-methylpropanamide
CID 5038218
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)acetamide
CID 3556622
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4138677

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide (CID 4577854) is N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide is Cc1ccccc1NC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)CC(C)C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The InChIKey is QMTKRECOFADRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-19(2)14-30(27(32)28-23-9-5-4-7-20(23)3)17-26(31)29(16-22-8-6-12-33-22)15-21-10-11-24-25(13-21)35-18-34-24/h4-13,19H,14-18H2,1-3H3,(H,28,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide has a molecular weight of 477.56 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide is sourced from PubChem (CID 4577854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).